N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 693264
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N4OS/c1-12-20-16(13-7-3-2-4-8-13)17(24-12)18(23)21-15-11-19-14-9-5-6-10-22(14)15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,21,23)
• InChIKey: LZPHUXGWFAHPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.637536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3432803
• LogD (pH = 7.4): 2.9735167
• Log P: 3.0016367
• 摩尔折射率: 94.8307 cm^3
• 极化性: 36.734516 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3